2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid

C13H19NO4 — CID 115127771

IUPAC2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NC(C)(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C13H19NO4/c1-8-10(17-4)7-6-9(11(8)18-5)14-13(2,3)12(15)16/h6-7,14H,1-5H3,(H,15,16)
InChIKeyHETLQMJYXOSKFW-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.29
Rot. Bonds5

About 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid

2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid (PubChem CID 115127771) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
PubChem CID115127771
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NC(C)(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C13H19NO4/c1-8-10(17-4)7-6-9(11(8)18-5)14-13(2,3)12(15)16/h6-7,14H,1-5H3,(H,15,16)
InChIKeyHETLQMJYXOSKFW-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
CID 115127742
N-(2,4-dimethoxy-3-methylphenyl)-2-oxoacetamide
CID 115165932
2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
CID 115127764
N-(2,4-dimethoxy-3-methylphenyl)carbamoyl chloride
CID 115194384
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
CID 115221019
1-(2,4-dimethoxy-3-methylphenyl)-3-phenylurea
CID 110774594
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128091
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
N-(2,4-dimethoxy-3-methylphenyl)-2-sulfanylacetamide
CID 115166939
3-(2,4-dimethoxy-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135137
N-(4-methoxy-2,3-dimethylphenyl)-2-methylpropanamide
CID 110777719

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid (CID 115127771) is 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid is COc1ccc(NC(C)(C)C(=O)O)c(OC)c1C.
What is the InChIKey of 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid?
The InChIKey is HETLQMJYXOSKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-10(17-4)7-6-9(11(8)18-5)14-13(2,3)12(15)16/h6-7,14H,1-5H3,(H,15,16).
What are the key properties of 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid?
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115127771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).